Chemical Components in the PDB

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OS9 : Summary

Code

OS9

One-letter code

X

Molecule name

8-[[3-(2-methoxyphenoxy)phenyl]methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-4-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 8-[[3-(2-methoxyphenoxy)phenyl]methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-4-one

Formula

C29 H33 N3 O3

Formal charge

0

Molecular weight

471.591 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccccc1Oc2cccc(CN3CCC4(CC3)N(CCc5ccccc5)CNC4=O)c2
SMILES OpenEye OEToolkits 2.0.7 COc1ccccc1Oc2cccc(c2)CN3CCC4(CC3)C(=O)NCN4CCc5ccccc5
Canonical SMILES CACTVS 3.385 COc1ccccc1Oc2cccc(CN3CCC4(CC3)N(CCc5ccccc5)CNC4=O)c2
Canonical SMILES OpenEye OEToolkits 2.0.7 COc1ccccc1Oc2cccc(c2)CN3CCC4(CC3)C(=O)NCN4CCc5ccccc5

IUPAC InChI

InChI=1S/C29H33N3O3/c1-34-26-12-5-6-13-27(26)35-25-11-7-10-24(20-25)21-31-18-15-29(16-19-31)28(33)30-22-32(29)17-14-23-8-3-2-4-9-23/h2-13,20H,14-19,21-22H2,1H3,(H,30,33)

IUPAC InChI key

MRXASGVUQJVWMP-UHFFFAOYSA-N
OS9

wwPDB Information

Atom count

68 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-08-24

Last modified at

2024-02-02

Status

Released

Obsoleted

Not Assigned